Metachromin A

Base Information

Chemical Name:Metachromin A
CAS No.:114466-74-9
Molecular Formula:C22H30 O4
Molecular Weight:358.478
Hs Code.:
DSSTox Substance ID:DTXSID901103288
Nikkaji Number:J1.491.655E
Wikidata:Q104396023
Metabolomics Workbench ID:137373
ChEMBL ID:CHEMBL470685
Mol file:114466-74-9.mol

Synonyms:metachromin A

Suppliers and Price of Metachromin A

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
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price

Total 0 raw suppliers

Chemical Property of Metachromin A

Chemical Property:

XLogP3:5.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:6
Exact Mass:358.21440943
Heavy Atom Count:26
Complexity:708

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1CCCC(C1=C)(C)CCC(=CCC2=C(C(=O)C=C(C2=O)OC)O)C
Isomeric SMILES:C[C@@H]1CCC[C@](C1=C)(C)CC/C(=C/CC2=C(C(=O)C=C(C2=O)OC)O)/C

Technology Process of Metachromin A

There total 12 articles about Metachromin A which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 37.0%

: 334686-39-4
(-)-3-{(E)-5-[(1R,3R)-1,3-dimethyl-2-methylenecyclohexyl]-3-methyl-2-pentenyl}-1,2,4,5-tetramethoxybenzene

: 114466-78-3
(-)-metachromin A methyl ether

: 114466-74-9
Metachromin A

Guidance literature:: With ammonium cerium(IV) nitrate; In water; acetonitrile; at 20 ℃; for 2h;
DOI:10.1002/1099-0690(200102)2001:4<647::AID-EJOC647>3.0.CO;2-6

Reference yield:

: 2441-46-5
1,2,4,5-tetramethoxybenzene

: 114466-74-9
Metachromin A

Guidance literature:: Multi-step reaction with 9 steps

1.1: LiCl; nBuLi / tetrahydrofuran; hexane / 0.5 h / 20 °C

1.2: 80 percent / tetrahydrofuran; hexane / 3.5 h / -78 - 20 °C

2.1: 79 percent / (COCl)2; DMSO; NEt₃ / CH₂Cl₂ / -60 - 20 °C

3.1: LiCl; DBU / acetonitrile / 1 h / 20 °C

4.1: 92 percent / DIBAL-H / CH₂Cl₂ / 2.5 h / -78 °C

5.1: NEt₃ / CH₂Cl₂ / 1.5 h / -40 °C

6.1: LiBr / tetrahydrofuran; CH₂Cl₂ / 2.5 h / 0 °C

7.1: tBuLi; HMPTA / pentane; tetrahydrofuran / 2.5 h / -78 °C

7.2: 85 percent / tetrahydrofuran; pentane / 3 h / -78 °C

8.1: 95 percent / Bu₃SnH; AIBN / 30 h / 120 °C

9.1: 37 percent / CAN / acetonitrile; H₂O / 2 h / 20 °C

With N,N,N,N,N,N-hexamethylphosphoric triamide; n-butyllithium; oxalyl dichloride; ammonium cerium(IV) nitrate; 2,2'-azobis(isobutyronitrile); tert.-butyl lithium; tri-n-butyl-tin hydride; diisobutylaluminium hydride; dimethyl sulfoxide; 1,8-diazabicyclo[5.4.0]undec-7-ene; triethylamine; lithium chloride; lithium bromide; In tetrahydrofuran; hexane; dichloromethane; water; acetonitrile; pentane; 2.1: Swern oxidation / 3.1: Horner-Wadsworth-Emmons reaction;
DOI:10.1002/1099-0690(200102)2001:4<647::AID-EJOC647>3.0.CO;2-6

Reference yield:

: 334686-34-9
2-(2,3,5,6-tetramethoxyphenyl)ethanal

: 114466-74-9
Metachromin A

Guidance literature:: Multi-step reaction with 7 steps

1.1: LiCl; DBU / acetonitrile / 1 h / 20 °C

2.1: 92 percent / DIBAL-H / CH₂Cl₂ / 2.5 h / -78 °C

3.1: NEt₃ / CH₂Cl₂ / 1.5 h / -40 °C

4.1: LiBr / tetrahydrofuran; CH₂Cl₂ / 2.5 h / 0 °C

5.1: tBuLi; HMPTA / pentane; tetrahydrofuran / 2.5 h / -78 °C

5.2: 85 percent / tetrahydrofuran; pentane / 3 h / -78 °C

6.1: 95 percent / Bu₃SnH; AIBN / 30 h / 120 °C

7.1: 37 percent / CAN / acetonitrile; H₂O / 2 h / 20 °C

With N,N,N,N,N,N-hexamethylphosphoric triamide; ammonium cerium(IV) nitrate; 2,2'-azobis(isobutyronitrile); tert.-butyl lithium; tri-n-butyl-tin hydride; diisobutylaluminium hydride; 1,8-diazabicyclo[5.4.0]undec-7-ene; triethylamine; lithium chloride; lithium bromide; In tetrahydrofuran; dichloromethane; water; acetonitrile; pentane; 1.1: Horner-Wadsworth-Emmons reaction;
DOI:10.1002/1099-0690(200102)2001:4<647::AID-EJOC647>3.0.CO;2-6